{"id":"https://openalex.org/W2144474034","doi":"https://doi.org/10.1186/1471-2105-11-362","title":"Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse","display_name":"Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse","publication_year":2010,"publication_date":"2010-07-01","ids":{"openalex":"https://openalex.org/W2144474034","doi":"https://doi.org/10.1186/1471-2105-11-362","mag":"2144474034","pmid":"https://pubmed.ncbi.nlm.nih.gov/20594327"},"language":"en","primary_location":{"id":"doi:10.1186/1471-2105-11-362","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-11-362","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-11-362","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-11-362","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5072219201","display_name":"Lars Carlsson","orcid":"https://orcid.org/0000-0001-9491-4134"},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":true,"raw_author_name":"Lars Carlsson","raw_affiliation_strings":["Safety Assessment, AstraZeneca Research & Development, 43183 M\u00f6lndal, Sweden. lars.a.carlsson@astrazeneca.com","Safety Assessment, AstraZeneca Research and Development, M\u00f6lndal, Sweden"],"affiliations":[{"raw_affiliation_string":"Safety Assessment, AstraZeneca Research & Development, 43183 M\u00f6lndal, Sweden. lars.a.carlsson@astrazeneca.com","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Safety Assessment, AstraZeneca Research and Development, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046663348","display_name":"Ola Spjuth","orcid":"https://orcid.org/0000-0002-8083-2864"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Spjuth","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden","Department of Pharmaceutical Biosciences, Uppsala University Uppsala Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]},{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University Uppsala Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048250757","display_name":"Sam Adams","orcid":"https://orcid.org/0000-0001-7141-0400"},"institutions":[{"id":"https://openalex.org/I1342131907","display_name":"Unilever (United Kingdom)","ror":"https://ror.org/05n8ah907","country_code":"GB","type":"company","lineage":["https://openalex.org/I1342131907"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Samuel Adams","raw_affiliation_strings":["Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, CB2 1EW, UK","Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, CB2 1EW, UK","institution_ids":["https://openalex.org/I1342131907"]},{"raw_affiliation_string":"Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK","institution_ids":["https://openalex.org/I1342131907"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014283781","display_name":"Robert C. Glen","orcid":"https://orcid.org/0000-0003-1759-2914"},"institutions":[{"id":"https://openalex.org/I1342131907","display_name":"Unilever (United Kingdom)","ror":"https://ror.org/05n8ah907","country_code":"GB","type":"company","lineage":["https://openalex.org/I1342131907"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robert C Glen","raw_affiliation_strings":["Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, CB2 1EW, UK","Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK"],"affiliations":[{"raw_affiliation_string":"Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, CB2 1EW, UK","institution_ids":["https://openalex.org/I1342131907"]},{"raw_affiliation_string":"Unilever Centre for Molecular Sciences Informatics, University Chemical Laboratory, Cambridge, UK","institution_ids":["https://openalex.org/I1342131907"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5030997667","display_name":"Scott Boyer","orcid":null},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["GB","SE"],"is_corresponding":false,"raw_author_name":"Scott Boyer","raw_affiliation_strings":["Safety Assessment, AstraZeneca Research & Development, 431 83, M\u00f6lndal, Sweden","Safety Assessment, AstraZeneca Research and Development, M\u00f6lndal, Sweden"],"affiliations":[{"raw_affiliation_string":"Safety Assessment, AstraZeneca Research & Development, 431 83, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"Safety Assessment, AstraZeneca Research and Development, M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I105036370"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5072219201"],"corresponding_institution_ids":["https://openalex.org/I105036370","https://openalex.org/I4210143795"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":2.2979,"has_fulltext":true,"cited_by_count":79,"citation_normalized_percentile":{"value":0.88264386,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"11","issue":"1","first_page":"362","last_page":"362"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9943000078201294,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.9619467258453369},{"id":"https://openalex.org/keywords/workbench","display_name":"Workbench","score":0.8506001234054565},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7066208124160767},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6265895366668701},{"id":"https://openalex.org/keywords/metabolic-network","display_name":"Metabolic network","score":0.5691961050033569},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.5361359715461731},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.48824170231819153},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.41684672236442566},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2984911799430847},{"id":"https://openalex.org/keywords/visualization","display_name":"Visualization","score":0.26401299238204956},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16070443391799927},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.09757852554321289}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9619467258453369},{"id":"https://openalex.org/C2779145975","wikidata":"https://www.wikidata.org/wiki/Q347690","display_name":"Workbench","level":3,"score":0.8506001234054565},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7066208124160767},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6265895366668701},{"id":"https://openalex.org/C101810790","wikidata":"https://www.wikidata.org/wiki/Q2263094","display_name":"Metabolic network","level":2,"score":0.5691961050033569},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.5361359715461731},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.48824170231819153},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.41684672236442566},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2984911799430847},{"id":"https://openalex.org/C36464697","wikidata":"https://www.wikidata.org/wiki/Q451553","display_name":"Visualization","level":2,"score":0.26401299238204956},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16070443391799927},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.09757852554321289}],"mesh":[{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1186/1471-2105-11-362","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-11-362","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-11-362","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},{"id":"pmid:20594327","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20594327","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC bioinformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:d5d2b56da2ea4fc294a0ebdbe239da01","is_oa":true,"landing_page_url":"https://doaj.org/article/d5d2b56da2ea4fc294a0ebdbe239da01","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics, Vol 11, Iss 1, p 362 (2010)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:2912884","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2912884","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics","raw_type":"Text"},{"id":"pmh:oai:spiral.imperial.ac.uk:10044/1/56512","is_oa":true,"landing_page_url":"http://hdl.handle.net/10044/1/56512","pdf_url":null,"source":{"id":"https://openalex.org/S4306401396","display_name":"Spiral (Imperial College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I47508984","host_organization_name":"Imperial College London","host_organization_lineage":["https://openalex.org/I47508984"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/237816","is_oa":true,"landing_page_url":"http://www.dspace.cam.ac.uk/handle/1810/237816","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Article"}],"best_oa_location":{"id":"doi:10.1186/1471-2105-11-362","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1471-2105-11-362","pdf_url":"https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/1471-2105-11-362","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320324119","display_name":"Uppsala Universitet","ror":"https://ror.org/048a87296"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2144474034.pdf","grobid_xml":"https://content.openalex.org/works/W2144474034.grobid-xml"},"referenced_works_count":8,"referenced_works":["https://openalex.org/W8488645","https://openalex.org/W1828735316","https://openalex.org/W1971223189","https://openalex.org/W2148797284","https://openalex.org/W2153467586","https://openalex.org/W2175094258","https://openalex.org/W2214015925","https://openalex.org/W2215622966"],"related_works":["https://openalex.org/W2388509490","https://openalex.org/W2109648960","https://openalex.org/W1573015311","https://openalex.org/W2166015079","https://openalex.org/W2803206732","https://openalex.org/W1964657534","https://openalex.org/W2070692310","https://openalex.org/W4200184670","https://openalex.org/W2402340532","https://openalex.org/W2751692355"],"abstract_inverted_index":{"Due":[0],"to":[1],"the":[2,36],"speed":[3],"of":[4],"predictions":[5],"(less":[6],"than":[7],"50":[8],"ms":[9],"per":[10],"molecule),":[11],"scientists":[12],"can":[13],"get":[14],"real":[15],"time":[16],"decision":[17],"support":[18],"when":[19],"editing":[20],"chemical":[21],"structures.":[22],"Bioclipse":[23,45],"is":[24],"a":[25],"rich":[26],"client,":[27],"which":[28],"means":[29],"that":[30],"all":[31,51],"calculations":[32],"are":[33,48],"performed":[34],"on":[35],"local":[37],"computer":[38],"and":[39,46,58],"do":[40],"not":[41],"require":[42],"network":[43],"connection.":[44],"MetaPrint2D":[47],"free":[49],"for":[50],"users,":[52],"released":[53],"under":[54],"open":[55],"source":[56],"licenses,":[57],"available":[59],"from":[60],"http://www.bioclipse.net.":[61]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":5}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
